#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/61/2206162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206162
loop_
_publ_author_name
'Steyl, Gideon'
'Hill, Tania'
'Roodt, Andreas'
_publ_section_title
;
 1,2-Dibenzoyl-3,4-bis(4-methoxyphenyl)cyclobutane
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1978
_journal_page_last               o1980
_journal_paper_doi               10.1107/S1600536805016806
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C32 H28 O4'
_chemical_formula_moiety         'C32 H28 O4'
_chemical_formula_sum            'C32 H28 O4'
_chemical_formula_weight         476.54
_chemical_name_systematic
;
1,2-Dibenzoyl-3,4-bis(4-methoxyphenyl)cyclobutane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'riding model'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.5800(10)
_cell_angle_beta                 95.3110(10)
_cell_angle_gamma                94.2430(10)
_cell_formula_units_Z            4
_cell_length_a                   10.8522(12)
_cell_length_b                   11.4576(2)
_cell_length_c                   20.2987(2)
_cell_measurement_reflns_used    1015
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.75
_cell_volume                     2500.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Siemens, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13113
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'First 80 frames repeated after collection'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.202
_refine_ls_extinction_coef       0.0083(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0417P)²+0.8936P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                6125
_reflns_number_total             8678
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6516.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2206162
_cod_database_fobs_code          2206162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1A 0.82233(17) 0.23863(16) 0.11283(10) 0.0290(5) Uani d . 1 C
H1A 0.8396 0.2604 0.0685 0.035 Uiso calc R 1 H
C2A 0.85069(17) 0.34673(16) 0.16207(10) 0.0279(4) Uani d . 1 C
H2A 0.8763 0.3208 0.2060 0.034 Uiso calc R 1 H
C3A 0.70875(17) 0.36795(16) 0.15799(10) 0.0285(5) Uani d . 1 C
H3A 0.6783 0.3685 0.2020 0.034 Uiso calc R 1 H
C4A 0.68061(17) 0.24344(15) 0.11967(10) 0.0274(4) Uani d . 1 C
H4A 0.6334 0.2484 0.0765 0.033 Uiso calc R 1 H
C10A 0.88588(18) 0.12907(17) 0.12844(11) 0.0323(5) Uani d . 1 C
C11A 0.86574(17) 0.02572(17) 0.07911(10) 0.0305(5) Uani d . 1 C
C12A 0.88767(19) -0.08432(17) 0.10027(12) 0.0380(5) Uani d . 1 C
H12A 0.9143 -0.0921 0.1445 0.046 Uiso calc R 1 H
C13A 0.8704(2) -0.18246(19) 0.05633(12) 0.0436(6) Uani d . 1 C
H13A 0.8841 -0.2560 0.0712 0.052 Uiso calc R 1 H
C14A 0.8328(2) -0.17118(18) -0.00938(12) 0.0437(6) Uani d . 1 C
H14A 0.8218 -0.2372 -0.0390 0.052 Uiso calc R 1 H
C15A 0.8115(2) -0.06263(19) -0.03143(12) 0.0481(6) Uani d . 1 C
H15A 0.7866 -0.0552 -0.0760 0.058 Uiso calc R 1 H
C16A 0.8271(2) 0.03561(18) 0.01284(11) 0.0407(6) Uani d . 1 C
H16A 0.8115 0.1087 -0.0020 0.049 Uiso calc R 1 H
C21A 0.94208(17) 0.44483(16) 0.14672(10) 0.0287(5) Uani d . 1 C
C22A 0.95310(19) 0.55113(17) 0.18375(10) 0.0341(5) Uani d . 1 C
H22A 0.9029 0.5614 0.2180 0.041 Uiso calc R 1 H
C23A 1.03660(19) 0.64304(17) 0.17145(10) 0.0341(5) Uani d . 1 C
H23A 1.0419 0.7135 0.1973 0.041 Uiso calc R 1 H
C24A 1.11152(19) 0.62959(17) 0.12083(11) 0.0351(5) Uani d . 1 C
C25A 1.1017(2) 0.52483(19) 0.08303(13) 0.0521(7) Uani d . 1 C
H25A 1.1519 0.5149 0.0487 0.062 Uiso calc R 1 H
C26A 1.0177(2) 0.43404(18) 0.09565(12) 0.0450(6) Uani d . 1 C
H26A 1.0119 0.3642 0.0693 0.054 Uiso calc R 1 H
C27A 1.2196(2) 0.81811(19) 0.14851(13) 0.0522(7) Uani d . 1 C
H2A1 1.1438 0.8551 0.1522 0.078 Uiso calc R 1 H
H2A2 1.2795 0.8717 0.1318 0.078 Uiso calc R 1 H
H2A3 1.2513 0.7965 0.1914 0.078 Uiso calc R 1 H
C31A 0.66582(17) 0.46941(16) 0.12100(10) 0.0277(5) Uani d . 1 C
C32A 0.6177(2) 0.56211(17) 0.15423(11) 0.0389(5) Uani d . 1 C
H32A 0.6114 0.5602 0.1995 0.047 Uiso calc R 1 H
C33A 0.5786(2) 0.65777(18) 0.12172(12) 0.0446(6) Uani d . 1 C
H33A 0.5472 0.7194 0.1452 0.054 Uiso calc R 1 H
C34A 0.58644(19) 0.66116(17) 0.05447(12) 0.0372(5) Uani d . 1 C
C35A 0.63433(19) 0.56920(17) 0.02026(11) 0.0370(5) Uani d . 1 C
H35A 0.6401 0.5710 -0.0251 0.044 Uiso calc R 1 H
C36A 0.67339(18) 0.47529(17) 0.05317(10) 0.0318(5) Uani d . 1 C
H36A 0.7056 0.4143 0.0296 0.038 Uiso calc R 1 H
C37A 0.5242(3) 0.8557(2) 0.05107(15) 0.0706(9) Uani d . 1 C
H3A1 0.4976 0.9102 0.0197 0.106 Uiso calc R 1 H
H3A2 0.5989 0.8883 0.0768 0.106 Uiso calc R 1 H
H3A3 0.4605 0.8408 0.0800 0.106 Uiso calc R 1 H
C40A 0.61989(19) 0.15291(17) 0.15953(10) 0.0323(5) Uani d . 1 C
C41A 0.48987(18) 0.16633(16) 0.17505(10) 0.0318(5) Uani d . 1 C
C42A 0.4339(2) 0.08469(18) 0.21345(11) 0.0401(6) Uani d . 1 C
H42A 0.4772 0.0226 0.2281 0.048 Uiso calc R 1 H
C43A 0.3141(2) 0.0959(2) 0.22976(12) 0.0491(7) Uani d . 1 C
H43A 0.2765 0.0407 0.2548 0.059 Uiso calc R 1 H
C44A 0.2504(2) 0.1889(2) 0.20887(12) 0.0487(6) Uani d . 1 C
H44A 0.1703 0.1966 0.2203 0.058 Uiso calc R 1 H
C45A 0.30500(19) 0.2705(2) 0.17110(11) 0.0411(6) Uani d . 1 C
H45A 0.2617 0.3331 0.1572 0.049 Uiso calc R 1 H
C46A 0.42398(18) 0.25911(17) 0.15396(10) 0.0329(5) Uani d . 1 C
H46A 0.4603 0.3138 0.1282 0.039 Uiso calc R 1 H
O1A 0.95417(14) 0.12642(13) 0.17935(8) 0.0474(4) Uani d . 1 O
O2A 1.19629(15) 0.71566(13) 0.10413(8) 0.0508(4) Uani d . 1 O
O3A 0.54729(15) 0.74907(12) 0.01670(8) 0.0499(4) Uani d . 1 O
O4A 0.67518(15) 0.07144(14) 0.17885(9) 0.0579(5) Uani d . 1 O
C1B 0.16911(17) 0.73130(16) 0.38058(10) 0.0271(4) Uani d . 1 C
H1B 0.1297 0.7208 0.4216 0.032 Uiso calc R 1 H
C2B 0.18385(18) 0.61130(16) 0.34124(10) 0.0284(5) Uani d . 1 C
H2B 0.1436 0.6108 0.2960 0.034 Uiso calc R 1 H
C3B 0.32733(17) 0.64945(16) 0.34249(10) 0.0276(4) Uani d . 1 C
H3B 0.3429 0.6813 0.3000 0.033 Uiso calc R 1 H
C4B 0.31293(17) 0.75186(16) 0.39322(10) 0.0285(5) Uani d . 1 C
H4B 0.3393 0.7292 0.4378 0.034 Uiso calc R 1 H
C10B 0.10344(18) 0.81284(16) 0.33672(10) 0.0293(5) Uani d . 1 C
C11B -0.03478(18) 0.79520(16) 0.32401(10) 0.0281(5) Uani d . 1 C
C12B -0.10278(18) 0.69915(17) 0.34552(10) 0.0320(5) Uani d . 1 C
H12B -0.0618 0.6435 0.3686 0.038 Uiso calc R 1 H
C13B -0.23044(19) 0.68610(19) 0.33278(11) 0.0388(5) Uani d . 1 C
H13B -0.2749 0.6212 0.3468 0.047 Uiso calc R 1 H
C14B -0.2922(2) 0.76916(19) 0.29932(11) 0.0421(6) Uani d . 1 C
H14B -0.3783 0.7612 0.2917 0.051 Uiso calc R 1 H
C15B -0.2257(2) 0.86417(19) 0.27718(11) 0.0423(6) Uani d . 1 C
H15B -0.2673 0.9197 0.2543 0.051 Uiso calc R 1 H
C16B -0.0978(2) 0.87694(17) 0.28889(10) 0.0353(5) Uani d . 1 C
H16B -0.0536 0.9404 0.2733 0.042 Uiso calc R 1 H
C21B 0.14352(17) 0.50050(16) 0.37227(10) 0.0275(4) Uani d . 1 C
C22B 0.10582(19) 0.40007(17) 0.33144(11) 0.0355(5) Uani d . 1 C
H22B 0.1067 0.4032 0.2858 0.043 Uiso calc R 1 H
C23B 0.0668(2) 0.29505(18) 0.35650(11) 0.0387(5) Uani d . 1 C
H23B 0.0429 0.2289 0.3280 0.046 Uiso calc R 1 H
C24B 0.06385(19) 0.28976(17) 0.42408(11) 0.0352(5) Uani d . 1 C
C25B 0.1017(2) 0.38894(17) 0.46568(11) 0.0375(5) Uani d . 1 C
H25B 0.1007 0.3856 0.5113 0.045 Uiso calc R 1 H
C26B 0.14085(19) 0.49283(17) 0.43999(10) 0.0332(5) Uani d . 1 C
H26B 0.1658 0.5586 0.4686 0.040 Uiso calc R 1 H
C27B 0.0146(2) 0.08327(18) 0.41557(13) 0.0518(7) Uani d . 1 C
H2B1 -0.0139 0.0213 0.4415 0.078 Uiso calc R 1 H
H2B2 0.0945 0.0682 0.4018 0.078 Uiso calc R 1 H
H2B3 -0.0433 0.0870 0.3772 0.078 Uiso calc R 1 H
C31B 0.42024(17) 0.56142(16) 0.35829(10) 0.0274(4) Uani d . 1 C
C32B 0.4310(2) 0.46712(18) 0.31346(11) 0.0380(5) Uani d . 1 C
H32B 0.3805 0.4599 0.2736 0.046 Uiso calc R 1 H
C33B 0.5142(2) 0.38348(18) 0.32601(11) 0.0380(5) Uani d . 1 C
H33B 0.5182 0.3207 0.2952 0.046 Uiso calc R 1 H
C34B 0.59123(18) 0.39379(17) 0.38457(11) 0.0337(5) Uani d . 1 C
C35B 0.58252(19) 0.48723(18) 0.42979(11) 0.0380(5) Uani d . 1 C
H35B 0.6337 0.4951 0.4694 0.046 Uiso calc R 1 H
C36B 0.49804(18) 0.56906(17) 0.41637(11) 0.0340(5) Uani d . 1 C
H36B 0.4935 0.6313 0.4475 0.041 Uiso calc R 1 H
C37B 0.7015(2) 0.2281(2) 0.35445(14) 0.0589(7) Uani d . 1 C
H3B1 0.7623 0.1799 0.3733 0.088 Uiso calc R 1 H
H3B2 0.7324 0.2647 0.3173 0.088 Uiso calc R 1 H
H3B3 0.6262 0.1804 0.3399 0.088 Uiso calc R 1 H
C40B 0.37795(18) 0.87000(17) 0.38309(11) 0.0313(5) Uani d . 1 C
C41B 0.35753(17) 0.97162(16) 0.42953(10) 0.0300(5) Uani d . 1 C
C42B 0.3140(2) 0.95696(18) 0.49086(11) 0.0371(5) Uani d . 1 C
H42B 0.2965 0.8817 0.5041 0.045 Uiso calc R 1 H
C43B 0.2963(2) 1.05354(18) 0.53261(12) 0.0428(6) Uani d . 1 C
H43B 0.2684 1.0432 0.5740 0.051 Uiso calc R 1 H
C44B 0.3203(2) 1.16469(19) 0.51245(12) 0.0431(6) Uani d . 1 C
H44B 0.3076 1.2295 0.5402 0.052 Uiso calc R 1 H
C45B 0.3627(2) 1.18091(18) 0.45178(12) 0.0435(6) Uani d . 1 C
H45B 0.3779 1.2563 0.4383 0.052 Uiso calc R 1 H
C46B 0.38283(19) 1.08461(17) 0.41069(11) 0.0369(5) Uani d . 1 C
H46B 0.4136 1.0957 0.3701 0.044 Uiso calc R 1 H
O1B 0.16104(13) 0.88884(12) 0.30997(8) 0.0425(4) Uani d . 1 O
O2B 0.02399(15) 0.19212(12) 0.45442(8) 0.0484(4) Uani d . 1 O
O3B 0.67690(14) 0.31626(13) 0.40314(8) 0.0484(4) Uani d . 1 O
O4B 0.44670(13) 0.88113(12) 0.33945(8) 0.0415(4) Uani d . 1 O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C10A C1A C2A 117.67(17) ?
C10A C1A C4A 120.11(15) ?
C2A C1A C4A 90.06(14) yes
C10A C1A H1A 109.2 ?
C2A C1A H1A 109.2 ?
C4A C1A H1A 109.2 ?
C21A C2A C1A 119.45(16) ?
C21A C2A C3A 118.82(16) ?
C1A C2A C3A 90.38(14) yes
C21A C2A H2A 108.9 ?
C1A C2A H2A 108.9 ?
C3A C2A H2A 108.9 ?
C31A C3A C2A 118.03(15) ?
C31A C3A C4A 115.52(17) ?
C2A C3A C4A 88.20(13) yes
C31A C3A H3A 111.1 ?
C2A C3A H3A 111.1 ?
C4A C3A H3A 111.1 ?
C40A C4A C1A 117.44(16) ?
C40A C4A C3A 113.74(16) ?
C1A C4A C3A 89.29(13) yes
C40A C4A H4A 111.5 ?
C1A C4A H4A 111.5 ?
C3A C4A H4A 111.5 ?
O1A C10A C11A 120.87(19) ?
O1A C10A C1A 120.70(18) ?
C11A C10A C1A 118.40(18) ?
C16A C11A C12A 118.75(19) ?
C16A C11A C10A 122.51(18) ?
C12A C11A C10A 118.7(2) ?
C13A C12A C11A 120.7(2) ?
C13A C12A H12A 119.6 ?
C11A C12A H12A 119.6 ?
C14A C13A C12A 119.9(2) ?
C14A C13A H13A 120.1 ?
C12A C13A H13A 120.1 ?
C13A C14A C15A 120.3(2) ?
C13A C14A H14A 119.9 ?
C15A C14A H14A 119.9 ?
C14A C15A C16A 119.9(2) ?
C14A C15A H15A 120.1 ?
C16A C15A H15A 120.1 ?
C11A C16A C15A 120.5(2) ?
C11A C16A H16A 119.8 ?
C15A C16A H16A 119.8 ?
C22A C21A C26A 116.87(18) ?
C22A C21A C2A 120.50(17) ?
C26A C21A C2A 122.63(17) ?
C21A C22A C23A 122.18(19) ?
C21A C22A H22A 118.9 ?
C23A C22A H22A 118.9 ?
C24A C23A C22A 119.76(18) ?
C24A C23A H23A 120.1 ?
C22A C23A H23A 120.1 ?
C25A C24A C23A 119.10(18) ?
C25A C24A O2A 116.60(19) ?
C23A C24A O2A 124.29(18) ?
C24A C25A C26A 120.6(2) ?
C24A C25A H25A 119.7 ?
C26A C25A H25A 119.7 ?
C25A C26A C21A 121.52(19) ?
C25A C26A H26A 119.2 ?
C21A C26A H26A 119.2 ?
O2A C27A H2A1 109.5 ?
O2A C27A H2A2 109.5 ?
H2A1 C27A H2A2 109.5 ?
O2A C27A H2A3 109.5 ?
H2A1 C27A H2A3 109.5 ?
H2A2 C27A H2A3 109.5 ?
C32A C31A C36A 117.42(19) ?
C32A C31A C3A 120.25(19) ?
C36A C31A C3A 122.33(17) ?
C31A C32A C33A 121.7(2) ?
C31A C32A H32A 119.1 ?
C33A C32A H32A 119.1 ?
C34A C33A C32A 119.7(2) ?
C34A C33A H33A 120.1 ?
C32A C33A H33A 120.1 ?
O3A C34A C33A 125.0(2) ?
O3A C34A C35A 115.5(2) ?
C33A C34A C35A 119.5(2) ?
C36A C35A C34A 120.2(2) ?
C36A C35A H35A 119.9 ?
C34A C35A H35A 119.9 ?
C35A C36A C31A 121.50(19) ?
C35A C36A H36A 119.3 ?
C31A C36A H36A 119.3 ?
O3A C37A H3A1 109.5 ?
O3A C37A H3A2 109.5 ?
H3A1 C37A H3A2 109.5 ?
O3A C37A H3A3 109.5 ?
H3A1 C37A H3A3 109.5 ?
H3A2 C37A H3A3 109.5 ?
O4A C40A C41A 120.69(18) ?
O4A C40A C4A 121.07(19) ?
C41A C40A C4A 118.24(17) ?
C46A C41A C42A 119.12(19) ?
C46A C41A C40A 122.16(17) ?
C42A C41A C40A 118.70(19) ?
C43A C42A C41A 120.1(2) ?
C43A C42A H42A 119.9 ?
C41A C42A H42A 119.9 ?
C44A C43A C42A 120.0(2) ?
C44A C43A H43A 120.0 ?
C42A C43A H43A 120.0 ?
C45A C44A C43A 120.4(2) ?
C45A C44A H44A 119.8 ?
C43A C44A H44A 119.8 ?
C44A C45A C46A 119.9(2) ?
C44A C45A H45A 120.0 ?
C46A C45A H45A 120.0 ?
C45A C46A C41A 120.4(2) ?
C45A C46A H46A 119.8 ?
C41A C46A H46A 119.8 ?
C24A O2A C27A 116.84(17) ?
C34A O3A C37A 117.0(2) ?
C10B C1B C4B 117.30(16) ?
C10B C1B C2B 110.83(16) ?
C4B C1B C2B 89.48(13) yes
C10B C1B H1B 112.4 ?
C4B C1B H1B 112.4 ?
C2B C1B H1B 112.4 ?
C21B C2B C1B 117.46(16) ?
C21B C2B C3B 119.25(16) ?
C1B C2B C3B 88.15(13) yes
C21B C2B H2B 110.1 ?
C1B C2B H2B 110.1 ?
C3B C2B H2B 110.1 ?
C31B C3B C4B 120.04(17) ?
C31B C3B C2B 119.25(15) ?
C4B C3B C2B 89.71(13) yes
C31B C3B H3B 108.8 ?
C4B C3B H3B 108.8 ?
C2B C3B H3B 108.8 ?
C40B C4B C3B 117.58(17) ?
C40B C4B C1B 120.43(16) ?
C3B C4B C1B 90.36(14) yes
C40B C4B H4B 109.0 ?
C3B C4B H4B 109.0 ?
C1B C4B H4B 109.0 ?
O1B C10B C11B 120.36(18) ?
O1B C10B C1B 121.25(18) ?
C11B C10B C1B 118.33(16) ?
C16B C11B C12B 118.83(19) ?
C16B C11B C10B 118.86(17) ?
C12B C11B C10B 122.31(18) ?
C13B C12B C11B 120.50(19) ?
C13B C12B H12B 119.7 ?
C11B C12B H12B 119.7 ?
C14B C13B C12B 120.1(2) ?
C14B C13B H13B 119.9 ?
C12B C13B H13B 119.9 ?
C13B C14B C15B 119.9(2) ?
C13B C14B H14B 120.1 ?
C15B C14B H14B 120.1 ?
C16B C15B C14B 120.3(2) ?
C16B C15B H15B 119.9 ?
C14B C15B H15B 119.9 ?
C15B C16B C11B 120.3(2) ?
C15B C16B H16B 119.8 ?
C11B C16B H16B 119.8 ?
C26B C21B C22B 117.47(18) ?
C26B C21B C2B 123.57(17) ?
C22B C21B C2B 118.96(18) ?
C23B C22B C21B 122.1(2) ?
C23B C22B H22B 118.9 ?
C21B C22B H22B 118.9 ?
C24B C23B C22B 119.38(19) ?
C24B C23B H23B 120.3 ?
C22B C23B H23B 120.3 ?
O2B C24B C23B 124.67(18) ?
O2B C24B C25B 116.0(2) ?
C23B C24B C25B 119.34(19) ?
C26B C25B C24B 120.6(2) ?
C26B C25B H25B 119.7 ?
C24B C25B H25B 119.7 ?
C25B C26B C21B 121.06(19) ?
C25B C26B H26B 119.5 ?
C21B C26B H26B 119.5 ?
O2B C27B H2B1 109.5 ?
O2B C27B H2B2 109.5 ?
H2B1 C27B H2B2 109.5 ?
O2B C27B H2B3 109.5 ?
H2B1 C27B H2B3 109.5 ?
H2B2 C27B H2B3 109.5 ?
C36B C31B C32B 116.69(19) ?
C36B C31B C3B 123.13(17) ?
C32B C31B C3B 120.18(18) ?
C33B C32B C31B 122.3(2) ?
C33B C32B H32B 118.9 ?
C31B C32B H32B 118.9 ?
C34B C33B C32B 119.66(19) ?
C34B C33B H33B 120.2 ?
C32B C33B H33B 120.2 ?
O3B C34B C35B 115.7(2) ?
O3B C34B C33B 125.29(19) ?
C35B C34B C33B 119.04(19) ?
C34B C35B C36B 120.2(2) ?
C34B C35B H35B 119.9 ?
C36B C35B H35B 119.9 ?
C31B C36B C35B 122.10(19) ?
C31B C36B H36B 118.9 ?
C35B C36B H36B 118.9 ?
O3B C37B H3B1 109.5 ?
O3B C37B H3B2 109.5 ?
H3B1 C37B H3B2 109.5 ?
O3B C37B H3B3 109.5 ?
H3B1 C37B H3B3 109.5 ?
H3B2 C37B H3B3 109.5 ?
O4B C40B C41B 121.15(17) ?
O4B C40B C4B 120.99(17) ?
C41B C40B C4B 117.85(17) ?
C42B C41B C46B 118.80(18) ?
C42B C41B C40B 122.26(18) ?
C46B C41B C40B 118.93(19) ?
C43B C42B C41B 120.55(19) ?
C43B C42B H42B 119.7 ?
C41B C42B H42B 119.7 ?
C44B C43B C42B 119.6(2) ?
C44B C43B H43B 120.2 ?
C42B C43B H43B 120.2 ?
C45B C44B C43B 120.7(2) ?
C45B C44B H44B 119.7 ?
C43B C44B H44B 119.7 ?
C44B C45B C46B 119.7(2) ?
C44B C45B H45B 120.1 ?
C46B C45B H45B 120.1 ?
C45B C46B C41B 120.6(2) ?
C45B C46B H46B 119.7 ?
C41B C46B H46B 119.7 ?
C24B O2B C27B 116.51(18) ?
C34B O3B C37B 117.43(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C10A 1.513(3) ?
C1A C2A 1.536(3) yes
C1A C4A 1.562(3) yes
C1A H1A 0.9800 ?
C2A C21A 1.510(3) ?
C2A C3A 1.573(3) yes
C2A H2A 0.9800 ?
C3A C31A 1.502(3) ?
C3A C4A 1.577(3) yes
C3A H3A 0.9800 ?
C4A C40A 1.506(3) ?
C4A H4A 0.9800 ?
C10A O1A 1.218(2) ?
C10A C11A 1.492(3) ?
C11A C16A 1.385(3) ?
C11A C12A 1.387(3) ?
C12A C13A 1.381(3) ?
C12A H12A 0.9300 ?
C13A C14A 1.375(3) ?
C13A H13A 0.9300 ?
C14A C15A 1.376(3) ?
C14A H14A 0.9300 ?
C15A C16A 1.386(3) ?
C15A H15A 0.9300 ?
C16A H16A 0.9300 ?
C21A C22A 1.382(3) ?
C21A C26A 1.386(3) ?
C22A C23A 1.388(3) ?
C22A H22A 0.9300 ?
C23A C24A 1.376(3) ?
C23A H23A 0.9300 ?
C24A C25A 1.375(3) ?
C24A O2A 1.378(2) ?
C25A C26A 1.384(3) ?
C25A H25A 0.9300 ?
C26A H26A 0.9300 ?
C27A O2A 1.427(3) ?
C27A H2A1 0.9600 ?
C27A H2A2 0.9600 ?
C27A H2A3 0.9600 ?
C31A C32A 1.384(3) ?
C31A C36A 1.392(3) ?
C32A C33A 1.387(3) ?
C32A H32A 0.9300 ?
C33A C34A 1.378(3) ?
C33A H33A 0.9300 ?
C34A O3A 1.372(3) ?
C34A C35A 1.385(3) ?
C35A C36A 1.374(3) ?
C35A H35A 0.9300 ?
C36A H36A 0.9300 ?
C37A O3A 1.419(3) ?
C37A H3A1 0.9600 ?
C37A H3A2 0.9600 ?
C37A H3A3 0.9600 ?
C40A O4A 1.213(2) ?
C40A C41A 1.491(3) ?
C41A C46A 1.392(3) ?
C41A C42A 1.395(3) ?
C42A C43A 1.384(3) ?
C42A H42A 0.9300 ?
C43A C44A 1.380(4) ?
C43A H43A 0.9300 ?
C44A C45A 1.380(3) ?
C44A H44A 0.9300 ?
C45A C46A 1.381(3) ?
C45A H45A 0.9300 ?
C46A H46A 0.9300 ?
C1B C10B 1.503(3) ?
C1B C4B 1.556(3) yes
C1B C2B 1.573(2) yes
C1B H1B 0.9800 ?
C2B C21B 1.506(3) ?
C2B C3B 1.583(3) yes
C2B H2B 0.9800 ?
C3B C31B 1.506(3) ?
C3B C4B 1.539(3) yes
C3B H3B 0.9800 ?
C4B C40B 1.514(3) ?
C4B H4B 0.9800 ?
C10B O1B 1.219(2) ?
C10B C11B 1.495(3) ?
C11B C16B 1.393(3) ?
C11B C12B 1.395(3) ?
C12B C13B 1.381(3) ?
C12B H12B 0.9300 ?
C13B C14B 1.381(3) ?
C13B H13B 0.9300 ?
C14B C15B 1.383(3) ?
C14B H14B 0.9300 ?
C15B C16B 1.382(3) ?
C15B H15B 0.9300 ?
C16B H16B 0.9300 ?
C21B C26B 1.386(3) ?
C21B C22B 1.388(3) ?
C22B C23B 1.388(3) ?
C22B H22B 0.9300 ?
C23B C24B 1.380(3) ?
C23B H23B 0.9300 ?
C24B O2B 1.372(2) ?
C24B C25B 1.386(3) ?
C25B C26B 1.383(3) ?
C25B H25B 0.9300 ?
C26B H26B 0.9300 ?
C27B O2B 1.425(3) ?
C27B H2B1 0.9600 ?
C27B H2B2 0.9600 ?
C27B H2B3 0.9600 ?
C31B C36B 1.379(3) ?
C31B C32B 1.387(3) ?
C32B C33B 1.384(3) ?
C32B H32B 0.9300 ?
C33B C34B 1.382(3) ?
C33B H33B 0.9300 ?
C34B O3B 1.377(2) ?
C34B C35B 1.380(3) ?
C35B C36B 1.381(3) ?
C35B H35B 0.9300 ?
C36B H36B 0.9300 ?
C37B O3B 1.425(3) ?
C37B H3B1 0.9600 ?
C37B H3B2 0.9600 ?
C37B H3B3 0.9600 ?
C40B O4B 1.217(2) ?
C40B C41B 1.494(3) ?
C41B C42B 1.387(3) ?
C41B C46B 1.388(3) ?
C42B C43B 1.387(3) ?
C42B H42B 0.9300 ?
C43B C44B 1.376(3) ?
C43B H43B 0.9300 ?
C44B C45B 1.373(3) ?
C44B H44B 0.9300 ?
C45B C46B 1.384(3) ?
C45B H45B 0.9300 ?
C46B H46B 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3B H3B O4B . 0.98 2.53 2.873(2) 100 no
C16B H16B O1B . 0.93 2.50 2.794(3) 98 no
C46B H46B O4B . 0.93 2.56 2.830(2) 97 no
C2A H2A O1A . 0.98 2.49 2.866(2) 103 no
C12A H12A O1A . 0.93 2.55 2.823(3) 97 no
C42A H42A O4A . 0.93 2.49 2.785(3) 98 no
C43A H43A O1B 1_545 0.93 2.46 3.382(3) 174 yes
C15B H15B O4A 1_465 0.93 2.46 3.369(3) 164 yes
C44A H44A O1A 1_455 0.93 2.47 3.234(3) 139 yes
C4A H4A O3A 2_665 0.98 2.60 3.547(3) 163 yes
C2B H2B C23A 1_455 0.98 2.74 3.713(3) 172 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C10A C1A C2A C21A 100.6(2) ?
C4A C1A C2A C21A -134.83(18) ?
C10A C1A C2A C3A -135.49(17) ?
C4A C1A C2A C3A -10.95(15) ?
C21A C2A C3A C31A 17.1(3) ?
C1A C2A C3A C31A -107.28(18) ?
C21A C2A C3A C4A 135.25(17) ?
C1A C2A C3A C4A 10.85(15) yes
C10A C1A C4A C40A 16.9(3) ?
C2A C1A C4A C40A -105.65(18) ?
C10A C1A C4A C3A 133.43(19) ?
C2A C1A C4A C3A 10.92(15) ?
C31A C3A C4A C40A -130.41(18) ?
C2A C3A C4A C40A 109.19(17) ?
C31A C3A C4A C1A 109.72(17) ?
C2A C3A C4A C1A -10.67(14) ?
C2A C1A C10A O1A 2.1(3) ?
C4A C1A C10A O1A -105.7(2) ?
C2A C1A C10A C11A -176.18(16) ?
C4A C1A C10A C11A 76.0(2) ?
O1A C10A C11A C16A -156.9(2) ?
C1A C10A C11A C16A 21.4(3) ?
O1A C10A C11A C12A 22.5(3) yes
C1A C10A C11A C12A -159.25(18) ?
C16A C11A C12A C13A -0.5(3) ?
C10A C11A C12A C13A -179.95(19) ?
C11A C12A C13A C14A 1.0(3) ?
C12A C13A C14A C15A -0.5(3) ?
C13A C14A C15A C16A -0.4(4) ?
C12A C11A C16A C15A -0.4(3) ?
C10A C11A C16A C15A 179.0(2) ?
C14A C15A C16A C11A 0.9(3) ?
C1A C2A C21A C22A 168.59(19) ?
C3A C2A C21A C22A 60.0(3) ?
C1A C2A C21A C26A -11.1(3) ?
C3A C2A C21A C26A -119.7(2) ?
C26A C21A C22A C23A -0.7(3) ?
C2A C21A C22A C23A 179.54(19) ?
C21A C22A C23A C24A 0.1(3) ?
C22A C23A C24A C25A 0.3(3) ?
C22A C23A C24A O2A 179.3(2) ?
C23A C24A C25A C26A 0.0(4) ?
O2A C24A C25A C26A -179.1(2) ?
C24A C25A C26A C21A -0.6(4) ?
C22A C21A C26A C25A 1.0(4) ?
C2A C21A C26A C25A -179.3(2) ?
C2A C3A C31A C32A -115.3(2) ?
C4A C3A C31A C32A 142.26(18) ?
C2A C3A C31A C36A 64.1(2) ?
C4A C3A C31A C36A -38.3(2) ?
C36A C31A C32A C33A -0.2(3) ?
C3A C31A C32A C33A 179.2(2) ?
C31A C32A C33A C34A 0.6(3) ?
C32A C33A C34A O3A 177.9(2) ?
C32A C33A C34A C35A -0.5(3) ?
O3A C34A C35A C36A -178.42(18) ?
C33A C34A C35A C36A 0.1(3) ?
C34A C35A C36A C31A 0.2(3) ?
C32A C31A C36A C35A -0.2(3) ?
C3A C31A C36A C35A -179.60(18) ?
C1A C4A C40A O4A -8.5(3) ?
C3A C4A C40A O4A -110.8(2) ?
C1A C4A C40A C41A 171.16(17) ?
C3A C4A C40A C41A 68.8(2) ?
O4A C40A C41A C46A 179.6(2) ?
C4A C40A C41A C46A 0.0(3) ?
O4A C40A C41A C42A 1.3(3) yes
C4A C40A C41A C42A -178.31(18) ?
C46A C41A C42A C43A 0.5(3) ?
C40A C41A C42A C43A 178.83(19) ?
C41A C42A C43A C44A -1.0(3) ?
C42A C43A C44A C45A 0.7(3) ?
C43A C44A C45A C46A 0.1(3) ?
C44A C45A C46A C41A -0.6(3) ?
C42A C41A C46A C45A 0.3(3) ?
C40A C41A C46A C45A -177.98(18) ?
C25A C24A O2A C27A -171.5(2) ?
C23A C24A O2A C27A 9.5(3) yes
C33A C34A O3A C37A 15.3(3) yes
C35A C34A O3A C37A -166.2(2) ?
C10B C1B C2B C21B -129.82(18) ?
C4B C1B C2B C21B 111.02(18) ?
C10B C1B C2B C3B 107.89(16) ?
C4B C1B C2B C3B -11.27(14) ?
C21B C2B C3B C31B 15.5(3) ?
C1B C2B C3B C31B 136.21(18) ?
C21B C2B C3B C4B -109.32(18) ?
C1B C2B C3B C4B 11.40(15) yes
C31B C3B C4B C40B 99.3(2) ?
C2B C3B C4B C40B -136.59(17) ?
C31B C3B C4B C1B -135.67(17) ?
C2B C3B C4B C1B -11.51(15) ?
C10B C1B C4B C40B 21.0(3) ?
C2B C1B C4B C40B 134.32(18) ?
C10B C1B C4B C3B -101.71(18) ?
C2B C1B C4B C3B 11.59(15) ?
C4B C1B C10B O1B 3.0(3) ?
C2B C1B C10B O1B -97.7(2) ?
C4B C1B C10B C11B -179.78(16) ?
C2B C1B C10B C11B 79.5(2) ?
O1B C10B C11B C16B -9.0(3) yes
C1B C10B C11B C16B 173.76(17) ?
O1B C10B C11B C12B 170.39(18) ?
C1B C10B C11B C12B -6.9(3) ?
C16B C11B C12B C13B -0.7(3) ?
C10B C11B C12B C13B 179.98(18) ?
C11B C12B C13B C14B -0.9(3) ?
C12B C13B C14B C15B 1.5(3) ?
C13B C14B C15B C16B -0.6(3) ?
C14B C15B C16B C11B -1.0(3) ?
C12B C11B C16B C15B 1.6(3) ?
C10B C11B C16B C15B -179.01(18) ?
C1B C2B C21B C26B -26.0(3) ?
C3B C2B C21B C26B 78.4(2) ?
C1B C2B C21B C22B 153.50(18) ?
C3B C2B C21B C22B -102.1(2) ?
C26B C21B C22B C23B -0.1(3) ?
C2B C21B C22B C23B -179.64(19) ?
C21B C22B C23B C24B 0.7(3) ?
C22B C23B C24B O2B 178.15(19) ?
C22B C23B C24B C25B -1.0(3) ?
O2B C24B C25B C26B -178.51(18) ?
C23B C24B C25B C26B 0.7(3) ?
C24B C25B C26B C21B -0.1(3) ?
C22B C21B C26B C25B -0.2(3) ?
C2B C21B C26B C25B 179.31(18) ?
C4B C3B C31B C36B -2.0(3) ?
C2B C3B C31B C36B -110.5(2) ?
C4B C3B C31B C32B 178.15(18) ?
C2B C3B C31B C32B 69.7(2) ?
C36B C31B C32B C33B 0.7(3) ?
C3B C31B C32B C33B -179.44(19) ?
C31B C32B C33B C34B -0.9(3) ?
C32B C33B C34B O3B 179.41(19) ?
C32B C33B C34B C35B 0.6(3) ?
O3B C34B C35B C36B -179.01(18) ?
C33B C34B C35B C36B -0.1(3) ?
C32B C31B C36B C35B -0.2(3) ?
C3B C31B C36B C35B 179.97(18) ?
C34B C35B C36B C31B -0.1(3) ?
C3B C4B C40B O4B -5.6(3) ?
C1B C4B C40B O4B -113.9(2) ?
C3B C4B C40B C41B 176.02(17) ?
C1B C4B C40B C41B 67.7(2) ?
O4B C40B C41B C42B -159.1(2) ?
C4B C40B C41B C42B 19.3(3) ?
O4B C40B C41B C46B 21.0(3) yes
C4B C40B C41B C46B -160.60(19) ?
C46B C41B C42B C43B -0.1(3) ?
C40B C41B C42B C43B 180.0(2) ?
C41B C42B C43B C44B 1.1(3) ?
C42B C43B C44B C45B -0.7(4) ?
C43B C44B C45B C46B -0.6(4) ?
C44B C45B C46B C41B 1.6(3) ?
C42B C41B C46B C45B -1.2(3) ?
C40B C41B C46B C45B 178.7(2) ?
C23B C24B O2B C27B 16.1(3) yes
C25B C24B O2B C27B -164.80(19) ?
C35B C34B O3B C37B -171.37(19) ?
C33B C34B O3B C37B 9.8(3) yes
